3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 330772
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1ncsc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cscn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)18-6-4-17(5-7-18)12-24-11-3-9-21(26,20(24)25)14-22-10-8-19-13-27-15-23-19/h4-7,13,15-16,22,26H,3,8-12,14H2,1-2H3
• InChIKey: MXIGDDVYSQHOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3182726
• LogD (pH = 7.4): 1.286151
• Log P: 2.6003568
• Molar Refractivity: 108.7385 cm^3
• Polarizability: 42.256668 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.61
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8